Surface segregation in high-entropy alloys from alchemical machine learning
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Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...
The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...
Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...
The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...
Metal oxide deposition is an emerging synthetic technique for designing heterogeneous catalysts. Depositing a nanoscale overcoat of metal oxide on heterogeneous catalysts can modify their structural and chemical characteristics. Many deposition approaches, ...
Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...
EPFL2023
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The search for new high-temperature alloys that can enable higher-efficiency/lower-emissions power generation has accelerated with the discovery of body-centered cubic (bcc) refractory High Entropy Alloys (HEAs). These many-component, non-dilute alloys in ...
PERGAMON-ELSEVIER SCIENCE LTD2022
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Tailoring the interfacial sites between metals and metal oxides can be an essential tool in designing heterogeneous catalysts. These interfacial sites play a vital role in many renewable applications, for instance, catalytic CO2 reduction. Postsynthesis de ...
2020
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A current goal driving alloy development is the identification of alloy compositions for high temperature applications but with the additional requirement of sufficient ductility at ambient temperatures. Multicomponent, single-phase, polycrystalline High E ...
PERGAMON-ELSEVIER SCIENCE LTD2021
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Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...